6918155 -OEChem-04242416393D 83 88 0 1 0 0 0 0 0999 V2000 1.6181 -0.9839 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -2.3726 1.9506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 3.1989 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 0.4367 2.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 1.6327 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1054 0.0497 -2.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 3.1259 -1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 0.7753 1.0828 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8888 -0.2761 1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3026 0.3198 1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4653 -0.1311 1.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6055 0.9857 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1579 -1.0749 2.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3719 -1.0428 2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.3837 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 1.9679 -0.4551 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0848 1.5347 -0.0924 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3366 -0.7725 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 1.8818 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -2.2653 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7670 0.6033 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -0.2605 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 0.3784 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 2.7129 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -3.3556 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 2.0400 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 1.5506 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -0.0946 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -3.2739 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -4.7434 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 1.5726 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 0.4766 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -4.3875 -2.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -5.8545 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -5.7648 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 2.4657 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 2.4398 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 1.3284 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 3.7927 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -0.9984 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 1.0746 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 0.1627 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -0.8284 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -0.5019 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -2.0466 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 0.6173 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 2.1779 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 2.2111 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -1.1619 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -1.6189 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 1.4990 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 2.6855 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 2.3492 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -2.3713 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -1.0978 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 0.4637 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 2.5295 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 2.9098 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 3.6468 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -3.1975 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 2.8667 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 3.7894 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 2.5405 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.1769 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6194 -0.9220 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 -2.3075 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 -3.3418 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 -4.8993 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -4.8220 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 1.9906 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -4.2367 -2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -4.3359 -3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -6.8305 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -5.7890 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8347 -6.5329 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -5.9739 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 2.2474 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5736 0.3562 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 1.4887 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0438 1.2739 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 4.0391 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6839 4.5920 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1332 3.7954 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 62 1 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 32 2 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > 6918155 > 1 > 1 2 23 24 15 5 26 10 25 9 13 6 16 22 17 21 19 12 4 8 3 18 7 14 11 27 20 > 26 1 -0.56 11 0.34 13 0.28 16 0.28 17 0.28 2 -0.56 20 0.56 21 0.45 22 0.14 23 -0.28 26 -0.29 27 0.34 28 -0.14 3 -0.68 31 -0.14 32 0.54 36 0.66 37 0.06 4 -0.57 5 -0.43 6 -0.57 61 0.15 62 0.4 65 0.15 7 -0.57 70 0.15 > 8.8 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 37 38 39 hydrophobe 5 1 2 11 13 20 rings 5 8 9 11 13 14 rings 6 10 12 17 18 22 23 rings 6 17 23 26 28 31 32 rings 6 25 29 30 33 34 35 rings 6 8 9 10 12 15 16 rings > 39 > 9 > 0 > 0 > 0 > 0 > 1 > 6 > 0069900B00000001 > 111.2384 > 71.808 > 10010297 198 18199479761880152021 10369192 42 18263379120883474248 10940486 97 17263005749563578632 10985338 8 18115849850783441728 11135926 11 18411991260198392161 11297750 10 12759639373504036368 11477941 20 16903314827537590966 11488393 25 18267035955287780106 11513181 2 18193553372615857885 11991303 11 18195255631669650142 12522641 126 18341324488641511830 13150687 139 18409456907972578884 13383661 66 17128173064020482551 13782708 43 13039185905202951800 13911987 19 18339646736417616673 14950920 106 9222938340581201245 15064981 113 18263382373202561436 15131766 46 14564800230184280500 15357212 105 18123771767885303225 15803439 3 18343025540445711670 17980427 23 13695872557765027918 19315092 285 16340280396541013715 20505436 4 16626912090737415691 21033648 29 14490463188625842752 21716022 299 17558283024945227110 22121540 332 17531234051091069508 23559900 14 18043807589377204018 24893989 43 15668089371469809940 3103668 31 17907577282774102390 354706 35 18335127722901603215 376196 1 18113900481022884512 38695281 34 18337398231207279084 44249763 50 18051418667692367436 4461854 278 17979942701988336251 44802255 64 18046084893714118118 46194498 28 18263358101740542407 463206 1 17549263628158211555 504843 32 18264776647876685194 5080951 261 17700141186611960898 5223283 242 17472406665822122653 6669772 16 18271260378078168390 > 761.52 14.39 6.52 2.71 0.38 12.41 -0.11 -17.18 -11.4 -9.48 -4.32 0.69 0.65 -0.82 > 1638.891 > 413.2 > 2 5 10 $$$$